Mrv1909 12012118422D          

 34 34  0  0  1  0            999 V2000
   -0.8187    0.3286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2779   -2.0453    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -6.1494    1.6335    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.5277    0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -0.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -1.3759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6363   -2.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110    0.8811    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.5078    1.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    0.4112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716   -0.8728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    0.4339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775    1.6714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -0.7897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8309   -0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892   -0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -1.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9901    0.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  4 28  2  0  0  0  0
  5 30  2  0  0  0  0
  6 31  1  0  0  0  0
  7 31  2  0  0  0  0
  8 33  1  0  0  0  0
  9 33  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 16 11  1  6  0  0  0
 11 28  1  0  0  0  0
 12 30  1  0  0  0  0
 12 32  1  0  0  0  0
 13 22  1  0  0  0  0
 13 32  2  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 23  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 30  1  0  0  0  0
 21 26  2  0  0  0  0
 22 26  1  0  0  0  0
 23 33  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 29  1  0  0  0  0
 32 34  1  0  0  0  0
M  CHG  4   2   1   3   1   6  -1   8  -1
M  END
> <DATABASE_ID>
DBSALT003210

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].CN(CC1=CC2=C(C=C1)N=C(C)NC2=O)C1=CC=C(S1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N4O6S.2Na/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27;;/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28);;/q;2*+1/p-2/t15-;;/m0../s1

> <INCHI_KEY>
HYYVJHYAMGPPLX-CKUXDGONSA-L

> <FORMULA>
C21H20N4Na2O6S

> <MOLECULAR_WEIGHT>
502.45

> <EXACT_MASS>
502.08989411

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0049763406724244

> <JCHEM_AVERAGE_POLARIZABILITY>
45.063340003835776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (2S)-2-[(5-{methyl[(2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)formamido]pentanedioate

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
0.3430558669560705

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.43021800578638

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.701576865452213

> <JCHEM_PKA_STRONGEST_BASIC>
6.136028906759646

> <JCHEM_POLAR_SURFACE_AREA>
154.06

> <JCHEM_REFRACTIVITY>
139.4991

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium (2S)-2-[(5-{methyl[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino}thiophen-2-yl)formamido]pentanedioate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003210

> <NAME>
Raltitrexed disodium

> <DRUG_DRUGBANK_ID>
DB00293

> <DRUG_NAME>
Raltitrexed

> <UNII>
50VZN4BPUK

$$$$